(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid

C33H48O7 — CID 70960097

About (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 70960097) has the molecular formula C33H48O7 and a molecular weight of 556.74 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
• PubChem CID: 70960097
• Molecular Formula: C33H48O7
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.34
• IUPAC Name: (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(OC2CCCCO2)[C@@H]1/C=C/[C@H](CCc1ccccc1)OC1CCCCO1
• InChI: InChI=1S/C33H48O7/c34-29-24-30(40-33-17-9-11-23-38-33)28(27(29)14-6-1-2-7-15-31(35)36)21-20-26(39-32-16-8-10-22-37-32)19-18-25-12-4-3-5-13-25/h1,3-6,12-13,20-21,26-30,32-34H,2,7-11,14-19,22-24H2,(H,35,36)/b6-1-,21-20+/t26-,27+,28+,29-,30?,32?,33?/m0/s1
• InChIKey: GSMQYVMLTRJFLE-TZPQQVBESA-N
• XLogP: 6.20
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid (CID 70960097) is (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(OC2CCCCO2)[C@@H]1/C=C/[C@H](CCc1ccccc1)OC1CCCCO1.

What is the InChIKey of (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid?

The InChIKey is GSMQYVMLTRJFLE-TZPQQVBESA-N. The full InChI is InChI=1S/C33H48O7/c34-29-24-30(40-33-17-9-11-23-38-33)28(27(29)14-6-1-2-7-15-31(35)36)21-20-26(39-32-16-8-10-22-37-32)19-18-25-12-4-3-5-13-25/h1,3-6,12-13,20-21,26-30,32-34H,2,7-11,14-19,22-24H2,(H,35,36)/b6-1-,21-20+/t26-,27+,28+,29-,30?,32?,33?/m0/s1.

What are the key properties of (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid?

(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 556.74 g/mol, XLogP of 6.20, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70960097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).